The desire to bridge typical scales of the electronic structure to
those of the properties under investigation has led to deriving interatomic
potentials with semi-empirical functional forms that average out
or otherwise model electronic degrees of freedom. For metallic
materials of interest here, various approaches were proposed,
starting in the second half of the 20th Century with pair-potentials
based on a nearly-free electron gas description of the electronic
structure [1]} using simple model within the pseudopotential
theory (PT) [2]}, [3]}, [4]}, [5]}.
It was later acknowledged that it was impossible for pair potentials
to describe on the same footing the structure, dynamic, and
thermodynamic properties in the liquid and solid state
[6]}, with inherent mechanical instability under
shear for crystals. Many-body approaches such as the Embedded-Atom
Model (EAM) [7]}, [8]}, modified EAM (MEAM) [9]}
of current widespread use as well as the Reactive Force Field
(ReaxFF) [10]}, just to name a few among many others
[11]}, can be considered as successful in this respect.
Fitting the parameters of these potentials is most often oriented
towards describing crystalline phases and transitions between some
of them [12]}, [13]}, more rarely taking a full
account of the liquid state [14]}. This leads to a lack
of transferability [6]} and a limited ability
to tackle phenomena involving several phases such as crystal
nucleation [16]}.
